N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide

C30H28FN3O — CID 44579653

IUPACN-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccncc1
InChIInChI=1S/C30H28FN3O/c31-24-8-7-22-15-20(5-6-23(22)16-24)19-34-26-9-10-27(34)18-25(17-26)33-30(35)29-4-2-1-3-28(29)21-11-13-32-14-12-21/h1-8,11-16,25-27H,9-10,17-19H2,(H,33,35)/t26-,27-/m1/s1
InChIKeyORBGIALYWQHFBH-KAYWLYCHSA-N
MW465.57 g/mol
LogP5.97
Rot. Bonds5

About N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide

N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide (PubChem CID 44579653) has the molecular formula C30H28FN3O and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide
PubChem CID44579653
Molecular FormulaC30H28FN3O
Molecular Weight465.57 g/mol
Exact Mass465.22
IUPAC NameN-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccncc1
InChIInChI=1S/C30H28FN3O/c31-24-8-7-22-15-20(5-6-23(22)16-24)19-34-26-9-10-27(34)18-25(17-26)33-30(35)29-4-2-1-3-28(29)21-11-13-32-14-12-21/h1-8,11-16,25-27H,9-10,17-19H2,(H,33,35)/t26-,27-/m1/s1
InChIKeyORBGIALYWQHFBH-KAYWLYCHSA-N
XLogP5.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide?
The IUPAC name of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide (CID 44579653) is N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide?
The canonical SMILES for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide is O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccncc1.
What is the InChIKey of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide?
The InChIKey is ORBGIALYWQHFBH-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H28FN3O/c31-24-8-7-22-15-20(5-6-23(22)16-24)19-34-26-9-10-27(34)18-25(17-26)33-30(35)29-4-2-1-3-28(29)21-11-13-32-14-12-21/h1-8,11-16,25-27H,9-10,17-19H2,(H,33,35)/t26-,27-/m1/s1.
What are the key properties of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide?
N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide has a molecular weight of 465.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-4-ylbenzamide is sourced from PubChem (CID 44579653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).